1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one

C30H40FN5O2 — CID 118557770

IUPAC1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one
SMILESCC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C30H40FN5O2/c1-20-16-35(25(15-32-20)17-34-10-9-26(37)11-21(34)2)18-28(38)36-19-30(3,4)29-27(36)13-23(14-33-29)12-22-5-7-24(31)8-6-22/h5-8,13-14,20-21,25,32H,9-12,15-19H2,1-4H3/t20-,21?,25-/m1/s1
InChIKeyBCACNPUAOADQKF-LDJSFYOUSA-N
MW521.68 g/mol
LogP3.15
Rot. Bonds6

About 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one

1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one (PubChem CID 118557770) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one
PubChem CID118557770
Molecular FormulaC30H40FN5O2
Molecular Weight521.68 g/mol
Exact Mass521.32
IUPAC Name1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one
SMILESCC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C30H40FN5O2/c1-20-16-35(25(15-32-20)17-34-10-9-26(37)11-21(34)2)18-28(38)36-19-30(3,4)29-27(36)13-23(14-33-29)12-22-5-7-24(31)8-6-22/h5-8,13-14,20-21,25,32H,9-12,15-19H2,1-4H3/t20-,21?,25-/m1/s1
InChIKeyBCACNPUAOADQKF-LDJSFYOUSA-N
XLogP3.15
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one?
The IUPAC name of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one (CID 118557770) is 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one.
What is the SMILES notation for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one?
The canonical SMILES for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one is CC1CC(=O)CCN1C[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one?
The InChIKey is BCACNPUAOADQKF-LDJSFYOUSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-20-16-35(25(15-32-20)17-34-10-9-26(37)11-21(34)2)18-28(38)36-19-30(3,4)29-27(36)13-23(14-33-29)12-22-5-7-24(31)8-6-22/h5-8,13-14,20-21,25,32H,9-12,15-19H2,1-4H3/t20-,21?,25-/m1/s1.
What are the key properties of 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one?
1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one has a molecular weight of 521.68 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-2-methylpiperidin-4-one is sourced from PubChem (CID 118557770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).